Materials Data on K3ZrC3O13 by Materials Project

Abstract

K3ZrC3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–2.89 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. Zr is bonded to eight O atoms to form edge-sharing ZrO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.28 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.33 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Zr and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one K and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the ninth O site, O is bonded in a water-like geometry to two K atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one Zr, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.53 Å.